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Issue 41, 2012
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Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems

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Abstract

Aiming to solve the problem of simulation of the potential dependent surface Raman spectra of anion containing surface complexes on electrodes, we developed a new simulation model by adding different cations (Li+, Na+, K+, Rb+ or Cs+) attached to the bottom layer of a large metallic cluster while the surface complex sits on the top layer.

Graphical abstract: Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems

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Publication details

The article was received on 27 Feb 2012, accepted on 20 Mar 2012 and first published on 20 Mar 2012


Article type: Communication
DOI: 10.1039/C2CC31441J
Chem. Commun., 2012,48, 4962-4964

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    Cations-modified cluster model for density-functional theory simulation of potential dependent Raman scattering from surface complex/electrode systems

    S. Ding, B. Liu, Q. Jiang, D. Wu, B. Ren, X. Xu and Z. Tian, Chem. Commun., 2012, 48, 4962
    DOI: 10.1039/C2CC31441J

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